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YCu4Pt

Alexandria ALEX

Alex-ID: agm069906152 · Space group: R3m (#160)

Basic Information

Formula
YCu4Pt
Alex-ID
agm069906152
Elements
3
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
92.64
ų
Cell a
5.1871
Å
Cell b
5.1871
Å
Cell c
5.1871
Å
α angle
57.34
°
β angle
57.34
°
γ angle
57.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YCu4Pt
Y
1.00 · 16.7%
Cu
4.00 · 66.7%
Pt
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0737
eV/atom
Formation energy
-0.3427
eV/atom
Corrected total energy
-31.2468
eV
Raw total energy
-31.2468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Cu YPt

Computed at

2025-04-16 14:06:54

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm069906152).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm069906152
data_agm069906152
_cell_length_a     5.18709
_cell_length_b     5.18709
_cell_length_c     5.18709
_cell_angle_alpha  57.34017
_cell_angle_beta   57.34017
_cell_angle_gamma  57.34017
_cell_volume       92.64394
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Y1 Y 0.04254 0.04254 0.04254 1.00000
  Cu1 Cu 0.67349 0.67349 0.17493 1.00000
  Cu2 Cu 0.67349 0.17493 0.67349 1.00000
  Cu3 Cu 0.17493 0.67349 0.67349 1.00000
  Cu4 Cu 0.27862 0.27862 0.27862 1.00000
  Pt1 Pt 0.67211 0.67211 0.67211 1.00000
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